2-chloro-3-methyl-5-methylsulfonylaniline

C8H10ClNO2S — CID 45156896

IUPAC2-chloro-3-methyl-5-methylsulfonylaniline
SMILESCc1cc(S(C)(=O)=O)cc(N)c1Cl
InChIInChI=1S/C8H10ClNO2S/c1-5-3-6(13(2,11)12)4-7(10)8(5)9/h3-4H,10H2,1-2H3
InChIKeyAQJQXKQJGQQUFH-UHFFFAOYSA-N
MW219.69 g/mol
LogP1.63
Rot. Bonds1

About 2-chloro-3-methyl-5-methylsulfonylaniline

2-chloro-3-methyl-5-methylsulfonylaniline (PubChem CID 45156896) has the molecular formula C8H10ClNO2S and a molecular weight of 219.69 g/mol. Its IUPAC name is 2-chloro-3-methyl-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-chloro-3-methyl-5-methylsulfonylaniline
PubChem CID45156896
Molecular FormulaC8H10ClNO2S
Molecular Weight219.69 g/mol
Exact Mass219.01
IUPAC Name2-chloro-3-methyl-5-methylsulfonylaniline
SMILESCc1cc(S(C)(=O)=O)cc(N)c1Cl
InChIInChI=1S/C8H10ClNO2S/c1-5-3-6(13(2,11)12)4-7(10)8(5)9/h3-4H,10H2,1-2H3
InChIKeyAQJQXKQJGQQUFH-UHFFFAOYSA-N
XLogP1.63
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.69
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-methylsulfonylbenzene-1,3-diamine
CID 130155054
3-amino-4-chloro-5-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83012745
3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
CID 107864427
3-amino-4-chloro-5-methyl-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 114386905
3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide
CID 107213453
3-amino-4-chloro-5-methylbenzaldehyde
CID 145380642
1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol
CID 168638776
3-amino-4-chloro-N-(4-ethyl-1H-pyrazol-5-yl)-5-methylbenzenesulfonamide
CID 104617199
1-(3-amino-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
CID 102955139
3-amino-4-chloro-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106034417
3,4-dichloro-2,5-dimethylaniline
CID 19096888
2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione
CID 168518033

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-5-methylsulfonylaniline?
The IUPAC name of 2-chloro-3-methyl-5-methylsulfonylaniline (CID 45156896) is 2-chloro-3-methyl-5-methylsulfonylaniline.
What is the SMILES notation for 2-chloro-3-methyl-5-methylsulfonylaniline?
The canonical SMILES for 2-chloro-3-methyl-5-methylsulfonylaniline is Cc1cc(S(C)(=O)=O)cc(N)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-5-methylsulfonylaniline?
The InChIKey is AQJQXKQJGQQUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2S/c1-5-3-6(13(2,11)12)4-7(10)8(5)9/h3-4H,10H2,1-2H3.
What are the key properties of 2-chloro-3-methyl-5-methylsulfonylaniline?
2-chloro-3-methyl-5-methylsulfonylaniline has a molecular weight of 219.69 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-5-methylsulfonylaniline is sourced from PubChem (CID 45156896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).